{"id":72495,"date":"2018-03-09T23:17:18","date_gmt":"2018-03-09T23:17:18","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudio-teorico-de-efectos-del-entorno-en-sistemas-qua%c2%admicos\/"},"modified":"2018-03-09T23:17:18","modified_gmt":"2018-03-09T23:17:18","slug":"estudio-teorico-de-efectos-del-entorno-en-sistemas-qua%c2%admicos","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/estudio-teorico-de-efectos-del-entorno-en-sistemas-qua%c2%admicos\/","title":{"rendered":"Estudio te\u00f3rico de efectos del entorno en sistemas qu\u00edmicos"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Carles Eduard Curutchet Barat <\/strong><\/h2>\n<p>El trabajo realizado en esta tesis doctoral se centra en dos l\u00edneas de investigaci\u00f3n destinadas a mejorar las metodolog\u00edas de la qu\u00edmica te\u00f3rica y computacional en la descripci\u00f3n de los efectos del entorno en sistemas qu\u00edmicos.  la primera parte se centra en el efecto del solvente, en concreto en el desarrollo de modelos cu\u00e1nticos continuos de solvataci\u00f3n, y en la derivaci\u00f3n de modelos de solvataci\u00f3n fraccional obtenidos a partir de m\u00e9todos continuos capaces de descomponer energ\u00edas libres de solvataci\u00f3n y de transferencia entre solventes en contribuciones asociadas a fragmentos qu\u00edmicos de una mol\u00e9cula. Estos permite obtener el perfil tridimensional de las regiones hidrof\u00f3bicas\/hidrof\u00edlicas de una mol\u00e9cula a partir de sus contribuciones fraccionales a la solvataci\u00f3n, siendo esta informaci\u00f3n muy \u00fatil en el establecimiento de relaciones cuantitativas estructura-actividad para el desarrollo de nuevos f\u00e1rmacos, o en la definiciones de \u00edndices de similaridad hidrof\u00f3bicos, basados en la similitud de este perfil tridimensional entre dos compuestos.  con este objetivo se ha prametrizado satisfactoriamente el modelo continuo mst para la predicci\u00f3n de coeficientes de participaci\u00f3n ocatanol\/agua y de energ\u00edas libres de solvataci\u00f3n en agua, cloroforma, tetracloruro de carbono y octanol, tanto a nivel ab initio hf\/6-31g(d) como a niveles semiemp\u00edricos am1 y pm3. Tambi\u00e9n se ha parametrizado el modelo mst para el estudio de especies i\u00f3nicas en soluci\u00f3n. Finalmente, se ha llevado a cabo una comparaci\u00f3n entre la respuesta electrost\u00e1tica obtenida a partir de diferentes modelos continuos scrf (mst, sm5.42r y mpe), ilustrando las grandes diferencias que s pueden encontrar entre las contribuciones electrost\u00e1ticas y no electrost\u00e1ticas seg\u00fan sea el modelo usado, y poniendo as\u00ed de manifiesto la estrecha relaci\u00f3n que hay que considerar  entre estas contribuciones a la solvataci\u00f3n y la parametrizaci\u00f3n espec\u00edfica de cada m<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudio te\u00f3rico de efectos del entorno en sistemas qu\u00edmicos<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudio te\u00f3rico de efectos del entorno en sistemas qu\u00edmicos <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Carles Eduard Curutchet Barat <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 28\/01\/2005<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Francisco Javier Luque Garriga<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal:  Bertr\u00e1n i rusca joan <\/li>\n<li>ram\u00f3n Pouplana sole (vocal)<\/li>\n<li>bendetta Menucci (vocal)<\/li>\n<li>Manuel angel Aguilar espinosa (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Carles Eduard Curutchet Barat El trabajo realizado en esta tesis doctoral se centra en dos l\u00edneas de [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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